Getting Started

maxsmi: SMILES augmentation for deep learning based molecular property and activity prediction

Do you want more accurate prediction for molecular properties when training a deep neural network? Do you need a prediction for a novel compound? You’ve come to the right place!

Installation

For installation, please refer to the Github page.

Citation

If you use maxsmi, don’t forget to reference the work. The paper can be found at this link.

@article{kimber_2021_AILSCI,
    title = {Maxsmi: Maximizing molecular property prediction performance with confidence estimation using SMILES augmentation and deep learning},
    author = {Talia B. Kimber and Maxime Gagnebin and Andrea Volkamer}
    journal = {Artificial Intelligence in the Life Sciences},
    volume = {1},
    pages = {100014},
    year = {2021},
    issn = {2667-3185},
    doi = {https://doi.org/10.1016/j.ailsci.2021.100014},
    url = {https://www.sciencedirect.com/science/article/pii/S2667318521000143}
}